data_A1CN4
# 
_chem_comp.id                                    A1CN4 
_chem_comp.name                                  "6-[(5-{2-[ethyl(methyl)amino]ethyl}-2,3-difluorophenoxy)methyl]-4-methylpyridin-2-amine" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C18 H23 F2 N3 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-08-21 
_chem_comp.pdbx_modified_date                    2025-09-05 
_chem_comp.pdbx_ambiguous_flag                   N 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        335.392 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1CN4 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        Corina 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        9Q4I 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
_chem_comp.pdbx_pcm                              ? 
# 
loop_
_chem_comp_atom.comp_id 
_chem_comp_atom.atom_id 
_chem_comp_atom.alt_atom_id 
_chem_comp_atom.type_symbol 
_chem_comp_atom.charge 
_chem_comp_atom.pdbx_align 
_chem_comp_atom.pdbx_aromatic_flag 
_chem_comp_atom.pdbx_leaving_atom_flag 
_chem_comp_atom.pdbx_stereo_config 
_chem_comp_atom.pdbx_n_terminal_atom_flag 
_chem_comp_atom.pdbx_backbone_atom_flag 
_chem_comp_atom.pdbx_c_terminal_atom_flag 
_chem_comp_atom.model_Cartn_x 
_chem_comp_atom.model_Cartn_y 
_chem_comp_atom.model_Cartn_z 
_chem_comp_atom.pdbx_model_Cartn_x_ideal 
_chem_comp_atom.pdbx_model_Cartn_y_ideal 
_chem_comp_atom.pdbx_model_Cartn_z_ideal 
_chem_comp_atom.pdbx_component_atom_id 
_chem_comp_atom.pdbx_component_comp_id 
_chem_comp_atom.pdbx_ordinal 
A1CN4 C02 C1  C 0 1 Y N N N N N 258.287 349.871 -59.016 4.741  2.360  -0.113 C02 A1CN4 1  
A1CN4 C03 C2  C 0 1 Y N N N N N 257.997 350.912 -59.889 5.666  1.373  0.210  C03 A1CN4 2  
A1CN4 C04 C3  C 0 1 Y N N N N N 258.995 351.372 -60.734 5.229  0.071  0.379  C04 A1CN4 3  
A1CN4 C05 C4  C 0 1 Y N N N N N 260.245 350.779 -60.693 3.877  -0.200 0.218  C05 A1CN4 4  
A1CN4 C06 C5  C 0 1 Y N N N N N 260.496 349.740 -59.807 3.014  0.829  -0.103 C06 A1CN4 5  
A1CN4 C07 C6  C 0 1 N N N N N N 258.735 352.500 -61.695 6.199  -1.028 0.729  C07 A1CN4 6  
A1CN4 C08 C7  C 0 1 N N N N N N 261.873 349.112 -59.729 1.546  0.540  -0.279 C08 A1CN4 7  
A1CN4 C11 C8  C 0 1 Y N N N N N 263.758 349.660 -58.165 0.020  -1.281 -0.184 C11 A1CN4 8  
A1CN4 C12 C9  C 0 1 Y N N N N N 264.158 350.538 -57.172 -0.286 -2.622 0.013  C12 A1CN4 9  
A1CN4 C13 C10 C 0 1 Y N N N N N 265.261 350.267 -56.387 -1.596 -3.055 -0.106 C13 A1CN4 10 
A1CN4 C14 C11 C 0 1 Y N N N N N 265.983 349.097 -56.583 -2.598 -2.152 -0.420 C14 A1CN4 11 
A1CN4 C15 C12 C 0 1 Y N N N N N 265.597 348.211 -57.580 -2.293 -0.818 -0.615 C15 A1CN4 12 
A1CN4 C16 C13 C 0 1 Y N N N N N 264.483 348.487 -58.372 -0.987 -0.381 -0.498 C16 A1CN4 13 
A1CN4 C17 C14 C 0 1 N N N N N N 266.393 346.945 -57.781 -3.386 0.162  -0.957 C17 A1CN4 14 
A1CN4 C18 C15 C 0 1 N N N N N N 267.035 346.956 -59.164 -3.967 0.748  0.331  C18 A1CN4 15 
A1CN4 C20 C16 C 0 1 N N N N N N 268.031 345.557 -60.849 -5.772 2.107  1.201  C20 A1CN4 16 
A1CN4 C21 C17 C 0 1 N N N N N N 267.838 344.153 -61.377 -7.017 2.896  0.793  C21 A1CN4 17 
A1CN4 C22 C18 C 0 1 N N N N N N 268.713 345.349 -58.546 -4.489 2.873  -0.705 C22 A1CN4 18 
A1CN4 F12 F1  F 0 1 N N N N N N 263.475 351.675 -56.963 0.693  -3.501 0.318  F12 A1CN4 19 
A1CN4 F13 F2  F 0 1 N N N N N N 265.616 351.144 -55.432 -1.897 -4.358 0.084  F13 A1CN4 20 
A1CN4 N01 N1  N 0 1 Y N N N N N 259.514 349.321 -58.992 3.459  2.061  -0.258 N01 A1CN4 21 
A1CN4 N02 N2  N 0 1 N N N N N N 257.340 349.406 -58.176 5.165  3.674  -0.280 N02 A1CN4 22 
A1CN4 N19 N3  N 0 1 N N N N N N 267.585 345.623 -59.449 -5.032 1.703  -0.002 N19 A1CN4 23 
A1CN4 O09 O1  O 0 1 N N N N N N 262.651 350.000 -58.911 1.304  -0.851 -0.063 O09 A1CN4 24 
A1CN4 H1  H1  H 0 1 N N N N N N 257.012 351.355 -59.909 6.711  1.619  0.327  H1  A1CN4 25 
A1CN4 H2  H2  H 0 1 N N N N N N 261.027 351.125 -61.352 3.504  -1.206 0.342  H2  A1CN4 26 
A1CN4 H3  H3  H 0 1 N N N N N N 258.373 352.092 -62.650 6.588  -1.474 -0.187 H3  A1CN4 27 
A1CN4 H4  H4  H 0 1 N N N N N N 257.975 353.174 -61.273 7.023  -0.613 1.310  H4  A1CN4 28 
A1CN4 H5  H5  H 0 1 N N N N N N 259.667 353.059 -61.864 5.688  -1.790 1.316  H5  A1CN4 29 
A1CN4 H6  H6  H 0 1 N N N N N N 261.816 348.115 -59.268 0.972  1.125  0.441  H6  A1CN4 30 
A1CN4 H7  H7  H 0 1 N N N N N N 262.315 349.027 -60.733 1.241  0.809  -1.290 H7  A1CN4 31 
A1CN4 H8  H8  H 0 1 N N N N N N 266.840 348.877 -55.963 -3.620 -2.490 -0.512 H8  A1CN4 32 
A1CN4 H9  H9  H 0 1 N N N N N N 264.182 347.794 -59.144 -0.750 0.661  -0.651 H9  A1CN4 33 
A1CN4 H10 H10 H 0 1 N N N N N N 265.725 346.075 -57.695 -2.975 0.965  -1.569 H10 A1CN4 34 
A1CN4 H11 H11 H 0 1 N N N N N N 267.179 346.881 -57.014 -4.173 -0.351 -1.511 H11 A1CN4 35 
A1CN4 H12 H12 H 0 1 N N N N N N 267.844 347.701 -59.189 -4.377 -0.056 0.943  H12 A1CN4 36 
A1CN4 H13 H13 H 0 1 N N N N N N 266.278 347.211 -59.920 -3.180 1.260  0.885  H13 A1CN4 37 
A1CN4 H14 H14 H 0 1 N N N N N N 269.096 345.827 -60.907 -5.134 2.732  1.826  H14 A1CN4 38 
A1CN4 H15 H15 H 0 1 N N N N N N 267.441 346.260 -61.455 -6.071 1.220  1.759  H15 A1CN4 39 
A1CN4 H16 H16 H 0 1 N N N N N N 268.172 344.105 -62.424 -7.566 3.197  1.685  H16 A1CN4 40 
A1CN4 H17 H17 H 0 1 N N N N N N 268.428 343.449 -60.772 -6.718 3.784  0.234  H17 A1CN4 41 
A1CN4 H18 H18 H 0 1 N N N N N N 266.773 343.883 -61.319 -7.655 2.271  0.167  H18 A1CN4 42 
A1CN4 H19 H19 H 0 1 N N N N N N 268.369 345.401 -57.502 -3.812 3.412  -0.043 H19 A1CN4 43 
A1CN4 H20 H20 H 0 1 N N N N N N 269.111 344.344 -58.751 -3.947 2.545  -1.591 H20 A1CN4 44 
A1CN4 H21 H21 H 0 1 N N N N N N 269.503 346.097 -58.709 -5.307 3.530  -1.002 H21 A1CN4 45 
A1CN4 H22 H22 H 0 1 N N N N N N 257.721 348.667 -57.620 4.523  4.366  -0.502 H22 A1CN4 46 
A1CN4 H23 H23 H 0 1 N N N N N N 257.031 350.147 -57.579 6.103  3.897  -0.175 H23 A1CN4 47 
# 
loop_
_chem_comp_bond.comp_id 
_chem_comp_bond.atom_id_1 
_chem_comp_bond.atom_id_2 
_chem_comp_bond.value_order 
_chem_comp_bond.pdbx_aromatic_flag 
_chem_comp_bond.pdbx_stereo_config 
_chem_comp_bond.pdbx_ordinal 
A1CN4 C07 C04 SING N N 1  
A1CN4 C21 C20 SING N N 2  
A1CN4 C20 N19 SING N N 3  
A1CN4 C04 C05 DOUB Y N 4  
A1CN4 C04 C03 SING Y N 5  
A1CN4 C05 C06 SING Y N 6  
A1CN4 C03 C02 DOUB Y N 7  
A1CN4 C06 C08 SING N N 8  
A1CN4 C06 N01 DOUB Y N 9  
A1CN4 C08 O09 SING N N 10 
A1CN4 N19 C18 SING N N 11 
A1CN4 N19 C22 SING N N 12 
A1CN4 C18 C17 SING N N 13 
A1CN4 C02 N01 SING Y N 14 
A1CN4 C02 N02 SING N N 15 
A1CN4 O09 C11 SING N N 16 
A1CN4 C16 C11 DOUB Y N 17 
A1CN4 C16 C15 SING Y N 18 
A1CN4 C11 C12 SING Y N 19 
A1CN4 C17 C15 SING N N 20 
A1CN4 C15 C14 DOUB Y N 21 
A1CN4 C12 F12 SING N N 22 
A1CN4 C12 C13 DOUB Y N 23 
A1CN4 C14 C13 SING Y N 24 
A1CN4 C13 F13 SING N N 25 
A1CN4 C03 H1  SING N N 26 
A1CN4 C05 H2  SING N N 27 
A1CN4 C07 H3  SING N N 28 
A1CN4 C07 H4  SING N N 29 
A1CN4 C07 H5  SING N N 30 
A1CN4 C08 H6  SING N N 31 
A1CN4 C08 H7  SING N N 32 
A1CN4 C14 H8  SING N N 33 
A1CN4 C16 H9  SING N N 34 
A1CN4 C17 H10 SING N N 35 
A1CN4 C17 H11 SING N N 36 
A1CN4 C18 H12 SING N N 37 
A1CN4 C18 H13 SING N N 38 
A1CN4 C20 H14 SING N N 39 
A1CN4 C20 H15 SING N N 40 
A1CN4 C21 H16 SING N N 41 
A1CN4 C21 H17 SING N N 42 
A1CN4 C21 H18 SING N N 43 
A1CN4 C22 H19 SING N N 44 
A1CN4 C22 H20 SING N N 45 
A1CN4 C22 H21 SING N N 46 
A1CN4 N02 H22 SING N N 47 
A1CN4 N02 H23 SING N N 48 
# 
loop_
_pdbx_chem_comp_descriptor.comp_id 
_pdbx_chem_comp_descriptor.type 
_pdbx_chem_comp_descriptor.program 
_pdbx_chem_comp_descriptor.program_version 
_pdbx_chem_comp_descriptor.descriptor 
A1CN4 SMILES           ACDLabs              14.52   "Cc1cc(COc2cc(CCN(C)CC)cc(F)c2F)nc(N)c1"                                                                                      
A1CN4 InChI            InChI                1.06    "InChI=1S/C18H23F2N3O/c1-4-23(3)6-5-13-9-15(19)18(20)16(10-13)24-11-14-7-12(2)8-17(21)22-14/h7-10H,4-6,11H2,1-3H3,(H2,21,22)" 
A1CN4 InChIKey         InChI                1.06    KKUQEGIUSYLMKC-UHFFFAOYSA-N                                                                                                   
A1CN4 SMILES_CANONICAL CACTVS               3.385   "CCN(C)CCc1cc(F)c(F)c(OCc2cc(C)cc(N)n2)c1"                                                                                    
A1CN4 SMILES           CACTVS               3.385   "CCN(C)CCc1cc(F)c(F)c(OCc2cc(C)cc(N)n2)c1"                                                                                    
A1CN4 SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "CCN(C)CCc1cc(c(c(c1)F)F)OCc2cc(cc(n2)N)C"                                                                                    
A1CN4 SMILES           "OpenEye OEToolkits" 3.1.0.0 "CCN(C)CCc1cc(c(c(c1)F)F)OCc2cc(cc(n2)N)C"                                                                                    
# 
loop_
_pdbx_chem_comp_identifier.comp_id 
_pdbx_chem_comp_identifier.type 
_pdbx_chem_comp_identifier.program 
_pdbx_chem_comp_identifier.program_version 
_pdbx_chem_comp_identifier.identifier 
A1CN4 "SYSTEMATIC NAME" ACDLabs              14.52   "6-[(5-{2-[ethyl(methyl)amino]ethyl}-2,3-difluorophenoxy)methyl]-4-methylpyridin-2-amine"        
A1CN4 "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "6-[[5-[2-[ethyl(methyl)amino]ethyl]-2,3-bis(fluoranyl)phenoxy]methyl]-4-methyl-pyridin-2-amine" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1CN4 "Create component" 2025-08-21 RCSB 
A1CN4 "Initial release"  2025-09-10 RCSB 
# 
